Structural ordering tendencies in the new ferromagnetic Ni–Co–Fe–Ga–Zn Heusler alloys

In search for new ferromagnetic shape memory alloys (FSMA) we have calculated structural energy differences, magnetic exchange interaction constants and mixing energies of quaternary (X1X2)YZ Heusler alloys with X1,X2,Y =Ni,Co,Fe and Z=Ga, Zn using density functional theory. The comparison of the energy profiles of (NiCo)FeZ, (FeNi)CoZ, and (FeCo)NiZ with Z=Ga and Zn as a function of the tetragonal distortion c/a reveals that the energetically preferred ordering type is (NiCo)FeGa and (NiCo)FeZn which shows that Fe prefers to occupy the same cubic sublattice as Ga or Zn what implies that Fe favors Co and Ni as nearest neighbors, respectively. The Curie temperatures of (NiCo)FeGa and (NiCo)FeZn are high of the order of 600 K. (NiCo)FeGa, which has the same valence electron concentration (e/a=7.5) as Ni2MnGa and also possesses a high martensitic transformation temperature (>500 K), is of interest for future magnetic shape memory devices.